[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate

C16H18O5 — CID 11077127

IUPAC[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccccc1
InChIInChI=1S/C16H18O5/c1-2-14(17)21-13-10-20-15-12(9-19-16(13)15)18-8-11-6-4-3-5-7-11/h2-7,12-13,15-16H,1,8-10H2/t12-,13+,15+,16+/m0/s1
InChIKeyXXIGGPZEAFPROC-SJXGUFTOSA-N
MW290.31 g/mol
LogP1.47
Rot. Bonds5

About [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate

[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate (PubChem CID 11077127) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
PubChem CID11077127
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccccc1
InChIInChI=1S/C16H18O5/c1-2-14(17)21-13-10-20-15-12(9-19-16(13)15)18-8-11-6-4-3-5-7-11/h2-7,12-13,15-16H,1,8-10H2/t12-,13+,15+,16+/m0/s1
InChIKeyXXIGGPZEAFPROC-SJXGUFTOSA-N
XLogP1.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate with MolForge

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Related Compounds

[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(hydroxymethyl)benzoate
CID 58151002
2-[[(3R,3aR,6S,6aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]ethanol
CID 146629320
(3R,3aR,6R,6aR)-3-phenylmethoxy-6-[(Z)-prop-1-enoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 11033116
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682
N-[(3S,3aS,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]furan-2-carboxamide
CID 162951488
[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
CID 102210903
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate
CID 101389026
[4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid
CID 170790262
(2,5-dioxopyrrolidin-1-yl) 2-[[(3R,3aR,6S,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 169281449
2-methoxy-N-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)acetamide
CID 73134732
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886490
2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 26763421

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate?
The IUPAC name of [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate (CID 11077127) is [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate is C=CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccccc1.
What is the InChIKey of [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate?
The InChIKey is XXIGGPZEAFPROC-SJXGUFTOSA-N. The full InChI is InChI=1S/C16H18O5/c1-2-14(17)21-13-10-20-15-12(9-19-16(13)15)18-8-11-6-4-3-5-7-11/h2-7,12-13,15-16H,1,8-10H2/t12-,13+,15+,16+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate?
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate has a molecular weight of 290.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate is sourced from PubChem (CID 11077127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).